[4-[[3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate

C26H20N2O6S3 — CID 76567454

IUPAC[4-[[3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)ON=C3SC=CC3=C(C#N)c3ccccc3C)cc2)cc1
InChIInChI=1S/C26H20N2O6S3/c1-18-7-11-21(12-8-18)36(29,30)33-20-9-13-22(14-10-20)37(31,32)34-28-26-24(15-16-35-26)25(17-27)23-6-4-3-5-19(23)2/h3-16H,1-2H3
InChIKeySUKNOSMHNSZQNI-UHFFFAOYSA-N
MW552.66 g/mol
LogP5.33
Rot. Bonds7

About [4-[[3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate

[4-[[3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate (PubChem CID 76567454) has the molecular formula C26H20N2O6S3 and a molecular weight of 552.66 g/mol. Its IUPAC name is [4-[[3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
PubChem CID76567454
Molecular FormulaC26H20N2O6S3
Molecular Weight552.66 g/mol
Exact Mass552.05
IUPAC Name[4-[[3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)ON=C3SC=CC3=C(C#N)c3ccccc3C)cc2)cc1
InChIInChI=1S/C26H20N2O6S3/c1-18-7-11-21(12-8-18)36(29,30)33-20-9-13-22(14-10-20)37(31,32)34-28-26-24(15-16-35-26)25(17-27)23-6-4-3-5-19(23)2/h3-16H,1-2H3
InChIKeySUKNOSMHNSZQNI-UHFFFAOYSA-N
XLogP5.33
TPSA122.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.66
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[5-[Cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 59115146
[4-[[5-[Cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 59115175
[4-[[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 158783032
[4-[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 160575874
[4-[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 22352922
[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 22352925
[4-[[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 57564911
[4-[[5-[Cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,4,6-trimethylbenzenesulfonate
CID 59115148
[[5-[Cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 59115166
[4-[[5-[Cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate
CID 59115179
[4-[[Cyano(phenyl)methylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 86590223
(3-(4-(4-methylphenylsulfonyloxy)phenylsulfonyloxy)imino-3H-thiophen-2-ylidene)-(2-methylphenyl)-acetonitrile
CID 86616751

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[[3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate (CID 76567454) is [4-[[3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[[3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[[3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)ON=C3SC=CC3=C(C#N)c3ccccc3C)cc2)cc1.
What is the InChIKey of [4-[[3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The InChIKey is SUKNOSMHNSZQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O6S3/c1-18-7-11-21(12-8-18)36(29,30)33-20-9-13-22(14-10-20)37(31,32)34-28-26-24(15-16-35-26)25(17-27)23-6-4-3-5-19(23)2/h3-16H,1-2H3.
What are the key properties of [4-[[3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate?
[4-[[3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate has a molecular weight of 552.66 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 76567454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).